N'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine

C15H25N3O2 — CID 103716757

IUPACN'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine
SMILESCC(NCCCN(C)C(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H25N3O2/c1-12(2)17(4)10-6-9-16-13(3)14-7-5-8-15(11-14)18(19)20/h5,7-8,11-13,16H,6,9-10H2,1-4H3
InChIKeyDLWZIFRUMVIULS-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.98
Rot. Bonds8

About N'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine

N'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine (PubChem CID 103716757) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is N'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine
PubChem CID103716757
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC NameN'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine
SMILESCC(NCCCN(C)C(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H25N3O2/c1-12(2)17(4)10-6-9-16-13(3)14-7-5-8-15(11-14)18(19)20/h5,7-8,11-13,16H,6,9-10H2,1-4H3
InChIKeyDLWZIFRUMVIULS-UHFFFAOYSA-N
XLogP2.98
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 43180684
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 54904526
N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine
CID 113247041
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 115900293
N'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine
CID 62635214
3-methylsulfinyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 115668079
2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)ethyl]butane-1,2-diamine
CID 43205589
4-[1-(3-nitrophenyl)ethylamino]butan-2-ol
CID 64912592

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine (CID 103716757) is N'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine is CC(NCCCN(C)C(C)C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine?
The InChIKey is DLWZIFRUMVIULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-12(2)17(4)10-6-9-16-13(3)14-7-5-8-15(11-14)18(19)20/h5,7-8,11-13,16H,6,9-10H2,1-4H3.
What are the key properties of N'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine?
N'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine has a molecular weight of 279.38 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 103716757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).